CID 3022100

O-toluic acid, 4-allyloxy-3-ethyl-5-propyl-

Structural Information

Molecular Formula
C16H22O3
SMILES
CCCC1=CC(=C(C(=C1OCC=C)CC)C)C(=O)O
InChI
InChI=1S/C16H22O3/c1-5-8-12-10-14(16(17)18)11(4)13(7-3)15(12)19-9-6-2/h6,10H,2,5,7-9H2,1,3-4H3,(H,17,18)
InChIKey
NCUCDFZBAOBFRB-UHFFFAOYSA-N
Compound name
3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1569 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.164176 160.7
[M+Na]+ 285.146118 168.6
[M-H]- 261.149624 163.2
[M+NH4]+ 280.190723 177.7
[M+K]+ 301.120058 165.2
[M+H-H2O]+ 245.154160 154.8
[M+HCOO]- 307.155101 181.5
[M+CH3COO]- 321.170751 199.8
[M+Na-2H]- 283.131566 160.9
[M]+ 262.15635142 165.2
[M]- 262.15744858 165.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.